3,4,6-trimethyl-2H-chromen-2-one | 14002-92-7

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: 3,4,6-trimethyl-2H-chromen-2-one
• 英文别名: 3,4,6-trimethyl-chromen-2-one；3,4,6-trimethyl-coumarin；3,4,6-Trimethyl-cumarin；3,4,6-Trimethylcumarin；3,4,6-Trimethyl-2H-1-benzopyran-2-one；3,4,6-trimethylchromen-2-one
• CAS: 14002-92-7
• 化学式: C₁₂H₁₂O₂
• 分子量: 188.226
• InChiKey: GFMJDJOHNMRLGX-UHFFFAOYSA-N

物化性质

• 熔点：
  165 °C
• 沸点：
  319.4±21.0 °C(Predicted)
• 密度：
  1.111±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  14
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  3-hydroxy-3-(2-methoxy-5-methyl-phenyl)-2-methyl-butyric acid ethyl ester 在 硫酸 作用下， 生成 3,4,6-trimethyl-2H-chromen-2-one
  参考文献：
  名称：

  Chakravarti; Dutta, Journal of the Indian Chemical Society, 1940, vol. 17, p. 65,71

  摘要：

  DOI：

文献信息

• Copper(I)-Catalyzed 3-Position Methylation of Coumarins by Using Di-<i>tert</i>-butyl Peroxide as the Methylation Reagents
  作者：Huan Zhuang、Runsheng Zeng、Jianping Zou

  DOI：10.1002/cjoc.201500836

  日期：2016.4

  The copper‐catalyzed methylation of coumarin by using di‐tert‐butyl peroxide (DTBP) has been described. The reaction provides direct access to a wide range of 3‐methylcoumarins in moderate to good yields. In this procedure, it is noteworthy that DTBP was employed not only as the oxidant, but also as the methyl source.

  已经描述了使用二叔丁基过氧化物（DTBP）铜催化香豆素的甲基化。该反应可以以中等到良好的产率直接获得各种3-甲基香豆素。在该程序中，值得注意的是，DTBP不仅用作氧化剂，而且用作甲基源。
• HELIX 12 DIRECTED NON-STEROIDAL ANTIANDROGENS
  申请人：Labrie Fernand

  公开号：US20100227855A1

  公开（公告）日：2010-09-09

  Compounds having the structure (or their salts): are used to treat or reduce the likelihood of acquiring androgen-dependent diseases, such as prostate cancer, benign prostatic hyperplasia, polycystic ovarian syndrome, acne, hirsutism, seborrhea, androgenic alopecia and male baldness. The compounds can be formulated together with pharmaceutically acceptable diluents or carriers or otherwise made into any pharmaceutical dosage form. Combinations with other active pharmaceutical agents are also disclosed.

  具有以下结构的化合物（或其盐）：用于治疗或减少获得雄激素依赖性疾病的可能性，例如前列腺癌、良性前列腺增生、多囊卵巢综合症、痤疮、多毛症、脂溢性皮炎、雄激素性脱发和男性秃发。这些化合物可以与药学上可接受的稀释剂或载体一起制成任何药物剂型。还公开了与其他活性药物剂的组合。
• Chakravarti, Journal of the Indian Chemical Society, 1932, vol. 9, p. 31,33
  作者：Chakravarti

  DOI：——

  日期：——
• Patil, Vinayak O.; Kelkar, Shriniwas L.; Wadia, Murzban S., Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1987, vol. 26, p. 674 - 675
  作者：Patil, Vinayak O.、Kelkar, Shriniwas L.、Wadia, Murzban S.

  DOI：——

  日期：——
• CCCXXX.—Hydroxy-carbonyl compounds. Part V. The preparation of coumarins and 1 : 4-pyrones from phenol, p-cresol, quinol, and α-naphthol
  作者：Alexander Robertson、William F. Sandrock、Catherine B. Hendry

  DOI：10.1039/jr9310002426

  日期：——